Exact Generalized Kohn-Sham Theory for Hybrid Functionals
Rachel Garrick, Amir Natan, Tim Gould, Leeor Kronik
Abstract
A rigorous analysis of one of the mathematical workhorses used in density-functional-theory calculations provides exact definitions and relations that could help improve predictions of material and molecular properties.
Topics & Concepts
Kohn–Sham equationsHybrid functionalPhysicsDensity functional theoryStatistical physicsQuantum mechanicsTheoretical physicsCatalysis and Oxidation ReactionsInorganic Fluorides and Related CompoundsCrystal Structures and Properties